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Fluoranthene+ (C16H10+)
Molecular Formula
C16H10+
Mass
202.078250 u.
InChIKey
RSWDEYANWAPYJM-UHFFFAOYSA-N
InChI
1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H/q+1
Related Molecules
Electronic States :

Task: OPTIMIZE C16H10+/1 DFT+D/B3LYP/D95V**

Energy
(eV)
-615.606266

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.034108 b
0.016366 c
0.011059

#

Atom

Basis Sets

1

Carbon(C, 6, 12)

D95V**

2

Carbon(C, 6, 12)

D95V**

3

Carbon(C, 6, 12)

D95V**

4

Carbon(C, 6, 12)

D95V**

5

Carbon(C, 6, 12)

D95V**

6

Carbon(C, 6, 12)

D95V**

7

Carbon(C, 6, 12)

D95V**

8

Carbon(C, 6, 12)

D95V**

9

Carbon(C, 6, 12)

D95V**

10

Carbon(C, 6, 12)

D95V**

11

Carbon(C, 6, 12)

D95V**

12

Carbon(C, 6, 12)

D95V**

13

Carbon(C, 6, 12)

D95V**

14

Carbon(C, 6, 12)

D95V**

15

Carbon(C, 6, 12)

D95V**

16

Carbon(C, 6, 12)

D95V**

17

Hydrogen(H, 1, 1)

D95V**

18

Hydrogen(H, 1, 1)

D95V**

19

Hydrogen(H, 1, 1)

D95V**

20

Hydrogen(H, 1, 1)

D95V**

21

Hydrogen(H, 1, 1)

D95V**

22

Hydrogen(H, 1, 1)

D95V**

23

Hydrogen(H, 1, 1)

D95V**

24

Hydrogen(H, 1, 1)

D95V**

25

Hydrogen(H, 1, 1)

D95V**

26

Hydrogen(H, 1, 1)

D95V**